NDLI: Oxygen adsorption and CO desorption behavior of B- and N-doped vacancy defected nuclear graphite by DFT study

Content Provider	Royal Society of Chemistry (RSC)
Author	Lai, Wenzheng Liu, Juan Liang, Tongxiang Wang, Chen
Copyright Year	2017
Abstract	Oxygen adsorption and desorption of gasification products are two factors that influence graphite oxidation behavior. Whether the catalytic or inhibiting effect occurs after B and N doping still remains controversial. In this paper, the activation energies for the adsorption of oxygen and desorption of CO on a modified nuclear graphite surface, combining vacancy and dopants, are studied by density functional theory (DFT). Vacancy defected graphite is more sensitive to O2 adsorption because of the unpaired electron on the dangling carbon atom. However, substitution with B or N makes the adsorption more difficult, since substituting C by a B or N atom eliminates the effect of the unpaired electron, which means that these dopants can be applied to improve oxidation resistance of nuclear graphite or other carbon materials. Desorption calculation of adsorbed radical (C–O) indicates that substitutional B or N atoms in graphite facilitate CO desorption, in this respect B or N dopants play a role of catalyst for graphite oxidation. Introduction of dopants such as B, N results in weaker O2 adsorption capability on vacancy defected graphite while they help desorption of oxidation products such as CO. Both the inhibiting and catalytic effects of these dopants are an example of the compensation effect.
Starting Page	3257
Ending Page	3264
Page Count	8
File Format	HTM / HTML PDF
ISSN	20462069
Volume Number	7
Issue Number	6
Journal	RSC Advances
DOI	10.1039/c6ra26103e
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Oxygen Nuclear graphite Adsorption Graphite Dopant Density functional theory Gasification Carbon
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

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